Molecular Physics - Publications

243: M Hô, JM Hernández-Peréz and GHF Diercksen; Discretized Born solvent field. A study of physical papameters.; In: Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases, 2007, R Hernández-Lamoneda (Editor), Transworld Research Network, Trivandrum, Kerala, India, 2007, pp. 107-116; ISBN: 978-81-7895-293-2
242: T Sako and GHF Diercksen; Spectra and correlated wavefunctions of two-electrons confined in a quasi-one-dimensional nanostructure.; Phys. Rev. B 75, 115413 (12 Pages) (2007); Doi:10.1103/PhysRevB.75.115413

220: D Bielinska-Waz, GHF Diercksen and M Klobukowski; Quantum chemistry of confined systems: structure and vibronic spectra of a confined hydrogen molecule.; Chem. Phys. Letters 349, 215-219 (2001); Doi:10.1016/S0009-2614(01)01226-X
219: S Yamamoto, H Tatewaki, O Kitao, and GHF Diercksen; Rydberg character of the higher excited states of free base porphin.; Theor. Chem. Acc. 106, 287-296 (2001); Doi:10.1007/s002140100276
218: M Medved, M Urban, V Kellö, and GHF Diercksen; Accuracy assessment of the ROHF-CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O₂, CN and NO.; J. Mol. Struct. (THEOCHEM) 547, 219-232 (2001); Doi:10.1016/S0166-1280(01)00472-9
217: W Duch, R Adamczak and GHF Diercksen; Constructive density estimation network based on several different separable transfer functions. (Manuscript); In: 9th European Symposium on Artificial Neural Networks, Brugge 2001, ESANN'2002 Proceedings, M. Verleysen (Editor), De-facto Publications, 2001, pp. 107-112; ISBN: 2-930307-01-3
216: D Bielinska-Waz, J Karwowski and GHF Diercksen; Spectra of confined two-electron atoms; J. Phys. B: At. Mol. Opt. Phys. 34, 1987-2000 (2001); Doi:10.1088/0953-4075/34/10/312

215: W Duch, R Adamczak and GHF Diercksen; Classification, association and pattern completion using neural similarity based methods. (Manuscript); Applied Mathematics and Computer Science 10, 101-120 (2000)
214: W Duch, R Adamczak and GHF Diercksen; Feature space mapping neural network applied to structure-activity relationship problems. (Manuscript); In: 7th International Conference on Neural Information Processing, November 2000, ICONIP-2000 Proceedings, Soo-Young Lee (Editor), Taejon (Korea), 2000, pp 270-274.; ISBN:
213: V Kellö, KP Lawley and GHF Diercksen; An ab-initio investigation of the dipole moment of the CO₂...CO complex; Chem. Phys. Letters 319, 231-237 (2000); Doi:10.1016/S0009-2614(00)00163-9
212: S Yamamoto, M Karelson and GHF Diercksen; An ab-initio CI study of the electronic spectra of substituted free-base porphins.; Chem. Phys. Letters 318, 590-596 (2000); Doi:10.1016/S0009-2614(00)00093-2
211: T Korona, B Jeziorski, R Moszynski, GHF Diercksen; Degenerate symmetry-adapted perturbation theory of weak interactions between closed- and open-shell monomers: application to Rydberg states of helium hydride; Theor. Chem. Acc. 101, 282-291 (1999); Doi:10.1007/s002140050442
210: W Duch, R Adamczak and GHF Diercksen; Neural networks from similarity based perspective (Manuscript); In: New Frontiers in Computational Intelligence and its Applications (Frontiers in Artificial Intelligence & Applications S.), M Mohammadian (Editor), IOS Press, Amsterdam, 2000, pp 93-108; ISBN: 1586030434

209: W Duch, R Adamczak and GHF Diercksen; Neural networks in non-Euclidian spaces; Neural Processing Letters 10, 201-210 (1999); Doi:10.1023/A:1018728407584
208: W Duch, R Adamczak and GHF Diercksen; Distance-based multilayer perceptrons (Manuscript); In: Computational Intelligence for Modelling, Control and Automation '99: Neural Networks and Advanced Control Stategies (Concurrent Systems Engineering S.), M Mohammadian (Editor), IOS Press, Amsterdam 1999, pp 75-80; ISBN: 9051994737
207: I Martin, C Lavin, Y Perez-Delgado, J Karwowski, and GHF Diercksen; Vertical electron transitions in Rydberg radicals; Advan. Quantum Chem. 32, 181-196 (1999)

206: H Hornburger and GHF Diercksen; Derivation of closed analytical expressions for Rosen-Morse Franck-Condon factors.; J. Math. Chem. 24, 39-60 (1998); Doi:10.1023/A:1019154115691
205: M Urban, P Neogrady, J Raab, and GHF Diercksen; Assessment of the accuracy of the dipole moments of small radicals calculated by the ROHF-CCSD(T) method.; Coll. Czechoslov. Chem. Commun. 63, 1409-1430 (1998); Doi:10.1135/cccc19981409
204: W Duch, K Grudzinski GHF Diercksen; Minimal distance neural methods. (Manuscript); In: 1998 IEEE International Joint Conference on Neural Networks Proceedings (IJCNN'98). IEEE World Congress on Computational Intelligence. J Dayhoff and A Stubberud (Editors), IEEE, New York, 1998, pp 1299-1304; ISBN: 0-7803-4862-1
203: I Miadokova, V Kellö and GHF Diercksen; Static dipole polarizabilities and hyperpolarizabilities of dicyanopolyacetylenes.; Chem. Phys. Letters 287, 509-514 (1998); Doi:10.1016/S0009-2614(98)00197-3
202: M Urban, M Jurek and GHF Diercksen; Metastability in the sulphur molecule S₂²⁺ and S₂³⁺ cations. A theoretical study.; Mol. Phys. 94, 199-208 (1998); Doi:10.1080/002689798168484

201: ON Ventura, M Kieninger, S Suhai, and GHF Diercksen; The Water Dimer: Post-Hartree-Fock and density functional calculations on the potential energy surface.; Molecular Engineering 7, 317-348 (1997); Doi:10.1023/A:1008243505290
200: M Karelson and GHF Diercksen; Models for simulating molecular properties in condensed systems.; in: Problem Solving in Computational Molecular Science: Molecules in Different Environments, NATO ASI Series, Series C: Mathematical and Physical Sciences - Vol 500, S Wilson and GHF Diercksen (Editors), Kluwer Academic Publishers, Dordrecht, 1997, pp 215-248; ISBN: 0-7923-4751-X
199: M Klobukowski, GHF Diercksen and JM Garcia de la Vega; Electron affinity of SF₂.; Advan. Quantum Chem. 28, 189-203 (1997)
198: N Flocke, M Barysz, J Karwowski, and GHF Diercksen; Symmetric group approach to relativistic CI. III. Matrix elements for spin-dependent operators.; Intern. J. Quantum Chem. 61, 21-34 (1997); Doi:10.1002/(SICI)1097-461X(1997)61:1<21::AID-QUA3>3.0.CO;2-6
197: N Flocke, M Barysz, J Karwowski, and GHF Diercksen; Symmetric group approach to relativistic CI. II. Reduction of matrices in the spin space.; Intern. J. Quantum Chem. 61, 11-20 (1997); Doi:10.1002/(SICI)1097-461X(1997)61:1<11::AID-QUA2>3.0.CO;2-7
196: N Flocke, M Barysz, J Karwowski, and GHF Diercksen; Symmetric group approach to relativistic CI. I. General formalism.; Intern. J. Quantum Chem. 61, 1-10 (1997); Doi:

189: J von Milczewski, GHF Diercksen and T Uzer; Classical dynamics of Rydberg electrons in crossed fields: the structure of phase space and chaos order alternations.; Int. J. Bifurcation Chaos Appl. Sci. Eng. 4, 905-920 (1994); Doi:10.1142/S0218127494000642
188: J von Milczewski, GHF Diercksen and T Uzer; Intramanyfold chaos in Rydberg atoms in external fields.; Phys. Rev. Letters 73, 2428-2432 (1994); Doi:10.1103/PhysRevLett.73.2428
187: GHF Diercksen, M Karelson, T Tamm, and MC Zerner; Multicavity SCRF calculation of ion hydration energies.; Int. J. Quantum Chem., Quantum Chem. Symp. 28, 339-348 (1994); Doi:10.1002/qua.560520835
186: R Moszynski, B Jeziorski, GHF Diercksen, and LR Viehland; Symmetry-adapted perturbation theory potential for the HeK⁺ molecular ion and transport coefficients of potassium ions in helium.; J. Chem. Phys. 101, 4697-4707 (1994); Doi:10.1063/1.467459
185: W Duch and GHF Diercksen; Neural networks as tools to solve problems in physics and chemistry.; Comput. Phys. Commun. 82, 91-103 (1994); Doi:10.1016/0010-4655(94)90158-9
184: W Duch and GHF Diercksen; Size-extensivity corrections in configuration interaction methods.; J. Chem. Phys. 101, 3018-3030 (1994); Doi:10.1063/1.467615
183: GHF Diercksen and GG Hall; Intelligent software: The OpenMol program.; Computers in Physics, 8, 215-222 (1994); In: Lecture Notes in Computer Science 796, W. Gentzsch and U. Harms (Editors), Springer-Verlag, Berlin, 1994, p 219-222; ISBN: 3-540-57980-X; Doi:10.1007/BFb0020340

182: J Karwowski, M Bancewicz, ON Ventura, and GHF Diercksen; Moments of energy level distribution in vibrational spectra.; J. Phys. A 26, 5581-5593 (1993); Doi:10.1088/0305-4470/26/20/038
181: I Martin, J Karwowski, GHF Diercksen, and C Lavin; Quantum defect orbital study of electron transitions in Rydberg molecules. I. Triatomic hydrogen.; Int. J. Quantum Chem., Quantum Chem. Symp. 27, 723-729 (1993); Doi:10.1002/qua.560480864
180: I Martin, J Karwowski, GHF Diercksen, and C Barrientos; Transition probabilities in the lithium sequence.; Astron. and Astrophys. Suppl. 100, 595-605 (1993); Doi: not available

169: G Ebel, R Krohne, H Meyer, U Buck, R Schinke, T Seelemann, P Andresen, J Schleipen, JJ ter Meulen, and GHF Diercksen; Rotationally inelastic scattering of NH₃ with H₂: molecular-beam experiments and quantum calculations.; J. Chem. Phys. 93, 6419-6432 (1990); Doi:10.1063/1.458958
168: JC Boettger, SB Trickey, F Müller-Plathe, and GHF Diercksen; Mono- and dilayer modifications of lithium lattice parameters.; J. Phys.: Condens. Matter 2, 9589-9601 (1990); Doi:10.1088/0953-8984/2/48/012
167: JR Sabin, J Oddershede and GHF Diercksen; Moments of the dipole oscillator strength distribution and mean excitation energies of helium.; Phys. Rev. A 42, 1302-1306 (1990); Doi:10.1103/PhysRevA.42.1302
166: F Müller-Plathe and GHF Diercksen; Molecular photoionisation cross sections by moment theory. An introduction. (Manuscript); In: Electronic Structure of Atoms, Molecules and Solids, Proceedings of the II Brazilian School on Electronic Structure, Recife, Brazil, 17.-22. July 1989, F. Paixao, J. d'a Castro and S. Canuto (Editors), World Scientific, Singapore, 1990, pp 1-29; ISBN: 981-02-0119-2
165: GHF Diercksen, W Duch and J Karwowski; CI calculation on the Rydberg spectrum of H₃.; Chem. Phys. Letters 168, 69-74 (1990); Doi:10.1016/0009-2614(90)85104-K
164: GHF Diercksen, W Duch and J Karwowski; Method for locating errors in Hamiltonian matrices.; Phys. Rev. A 41, 3503-3510 (1990); Doi:10.1103/PhysRevA.41.3503
163: PW Fowler and GHF Diercksen; Polarizabilitie of triply bonded molecules: the 14- and 26-electron systems CN^-, N₂, HCN, C₂H₂, C₂N₂, HC₃N, and C₄H₂.; Chem. Phys. Letters 167, 105-110 (1990); Doi:10.1016/0009-2614(90)85079-R
162: M Urban, GHF Diercksen, AJ Sadlej, and J Noga; Direct evaluation of one-electron properties in coupled cluster methods.; Theoret. chim. Acta 77, 29-37 (1990); Doi:10.1007/BF01114650
161: AN Tripathi, VH Smith, Jr, P Kaijser, and GHF Diercksen; Ab initio calculations of one-electron-scattering properties of ethyne (acetylene) and ethylene molecules.; Phys. Rev. A 41, 2468-2481 (1990); Doi:10.1103/PhysRevA.41.2468

70: LD Thomas, WP Kraemer and GHF Diercksen; Rotational excitation of Co by He impact.; Chem. Phys. 51, 131-139 (1980); Doi:10.1016/0301-0104(80)80088-7
69: W von Niessen and GHF Diercksen; Interpretation of the photoelectron spectrum of S₂N₂ by Green's function calculations.; J. Electr. Spectr. and Rel. Phenomena 20, 95-103 (1980); Doi:10.1016/0368-2048(80)85009-2
68: LD Thomas, WP Kraemer and GHF Diercksen; Low-angle scattering of Li⁺ by CO.; Chem. Phys. Letters 74, 445-448 (1980); Doi:10.1016/0009-2614(80)85249-3
67: GHF Diercksen and WP Kraemer; External standard data structures for computation in chemistry.; In: Lawrence Berkeley Laboratory. NRCC Proceedings 7: Proceedings of the Conference [on] Software Standards in Chemistry: held at the University of Utah, July 25-27, 1979. Springfield, 1980; Comput. Phys. Commun. 25, 1-6 (1982); Doi:10.1016/0010-4655(82)90038-8

57: W von Niessen, GHF Diercksen and LS Cederbaum; On the accuracy of ionization potentials calculated by Green's functions.; J. Chem. Phys. 67, 4124-4131 (1977); Doi:10.1063/1.433827
56: W Domcke, LS Cederbaum, W von Niessen, and GHF Diercksen; On the photoelectron spectrum of PN.; J. Electr. Spectr. and Rel. Phenomena 11, 239-243 (1977); Doi:10.1016/0368-2048(77)85115-3
55: GHF Diercksen and WP Kraemer; SCF-MO LCGO studies on electrolytic dissociation: The system LiF.nH₂O (n=1,2).; In: Metal-Ligand Interactions in Organic Chemistry 2, B. Pullmann and N. Goldblum (Editors), D. Reidel Publishing Company, Dordrecht, 1977, pp 331-376; ISBN: 90-277-0745-5
54: W von Niessen, LS Cederbaum, W Domcke, and GHF Diercksen; Many-body calculations on molecules with second-row atoms: H₂S and H₂CS.; J. Chem. Phys. 66, 4893-4899 (1977); Doi:10.1063/1.435389
53: W von Niessen, GHF Diercksen and LS Cederbaum; The electronic structure of molecules by a many-body approach. Assignment of the photoelectron spectrum of para-C₆H₄F₂.; Chem. Phys. Letters 45, 295-299 (1977); Doi:10.1016/0009-2614(77)80273-X
52: P Swanstroem, WP Kraemer and GHF Diercksen; Calculation of molecular one-electron properties. A comparative study on FH and H₂O.; Theoret. Chim. Acta (Berl.) 44, 109-127 (1977); Doi:10.1007/BF00549095

46: GHF Diercksen; Configuration interaction by the method of bonded functions. Construction of a complete and unique list of bonded functions.; Theoret. Chim. Acta (Berl.) 40, 283-285 (1975); Doi:10.1007/BF00668333
45: VH Smith Jr, GHF Diercksen and WP Kraemer; The influence of electron correlation on the Compton profile of H₂O.; Physics Letters A 54, 319-320 (1975); Doi:10.1016/0375-9601(75)90276-5
44: W von Niessen, LS Cederbaum, GHF Diercksen, and G Hohlneicher; The electronic structure of molecules by a many-body approach. VI. The assignment of the He II photoelectron spectrum of SF₆.; Chem. Phys. 11, 399-407 (1975); Doi:10.1016/0301-0104(75)80058-9
43: W von Niessen, GHF Diercksen and LS Cederbaum; The electronic structure of molecules by a many-body approach. II. Ionization potentials and one-electron properties of pyridine and phosphoridine.; Chem. Phys. 10, 345-360 (1975); Doi:10.1016/0301-0104(75)87048-0
42: GHF Diercksen and WP Kraemer; Fundamentals of computer hard- and software in relation to quantum chemical calculation.; In: Computational Techniques in Quantum Chemistry and Molecular Physics, NATO ASI Series, Series C: Mathematical and Physical Sciences - Vol 15. G.H.F. Diercksen, B.T. Sutcliffe and A. Veillard (Editors), D. Reidel Publishing Company, Dordrecht, 1975, pp 107-199; ISBN: 90-277-0588-7
41: W von Niessen, GHF Diercksen and WP Kraemer; Can Hartree-Fock limit wavefunctions be calculated with Gaussian basis functions? - FH again.; In: Quantum Chemistry, The State of the Art, Proceedings of SRC Atlas Symposium No. 4, V.R. Saunders and J. Brown (Editors), Atlas Computer Laboratory, Chilton, 1975, pp 221-227
40: GHF Diercksen, WP Kraemer and BO Roos; SCF-CI studies of correlation effects on hydrogen bonding and ion hydration. The systems: H₂O, H⁺.H₂O, Li⁺.H₂O, F^-.H₂O and H₂O.H₂O.; Theor. Chim. Acta (Berl.) 36, 249-274 (1975); Doi:10.1007/BF00549690

39: MH Whangbo, VH Smith, Jr, E Clementi, GHF Diercksen, and W von Niessen; Hydrogen bonding and the Compton profile of water.; J. Phys. B: Atom. Molec. Phys. 7, L427-L430 (1974); Doi:10.1088/0022-3700/7/15/005
38: GHF Diercksen and BT Sutcliffe; Configuration interaction by the method of bonded functions. Some preliminary calculations.; Theor. Chim. Acta (Berl.) 34, 105-114 (1974); Doi:10.1007/BF00551361; In: Quantum Chemistry, The State of the Art, Proceedings of SRC Atlas Symposium No. 4, V.R. Saunders and J. Brown (Editors), Atlas Computer Laboratory, Chilton, 1975, pp 103-108
37: L Biermann and G Diercksen; On the chemical constitution of cometary nuclei.; Origins of Life 5, 297-301 (1974); Doi:10.1007/BF01207631
36: GHF Diercksen; Optimized transformation of four center integrals.; Theor. Chim. Acta (Berl.) 33, 1-6 (1974); Doi:10.1007/BF00527620

Proceedings

S. Wilson and G.H.F. Diercksen (Eds.)

Problem Solving in Computational Molecular Science: Molecules in Different Environments

NATO Science Series C, Vol. 500

Kluwer 1997, ISBN 978-0792347514, ISBN 079234751X

Springer 2012, ISBN-13: 978-9401065061, ISBN-10: 9401065063

S. Wilson and G.H.F. Diercksen (Eds.)

Methods in Computational Molecular Physics

NATO Science Series B, Vol. 293

Springer 1992 (Rep.), ISBN-13: 978-1461574217, ISBN-10: 1461574218, 2013 (Rep.)

G.H.F. Diercksen, W.F. Huebner, and P.W. Langhoff (Eds.)

Molecular Astrophysics: State of the Art and Future Directions

Nato Science Series C, Vol. 157

Reidel 1985, ISBN-13: 978-9027720818, ISBN-10: 9027720819

Springer 2013, ISBN-13: 978-9401088985, ISBN-10: 9401088985

G.H.F. Diercksen and S. Wilson (Eds.)

Methods in Computational Moleculer Physics

NATO Science Series C, Vol. 113

Springer, ISBN-13: 978-94-009-7202-5 (Print) ISBN-13: 978-94-009-7200-1 (Online)

G.H.F. Diercksen, B.T. Sutcliffe, and A Veillard (Eds.)

Problem Solving in Quantum Chemistry and Molecular Science

NATO Science Series C, Vol. 15

Kluwer 1975, ISBN 978-9027705884, ISBN 9027705887

Springer 2011, 2013, ISBN-13: 978-9401018173, ISBN-10: 9401018170